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ID: ALA1773966
Max Phase: Preclinical
Molecular Formula: C15H16F3N3O2S
Molecular Weight: 359.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCC(F)(F)F)N1CCC(c2nc(-c3cccs3)no2)CC1
Standard InChI: InChI=1S/C15H16F3N3O2S/c16-15(17,18)6-3-12(22)21-7-4-10(5-8-21)14-19-13(20-23-14)11-2-1-9-24-11/h1-2,9-10H,3-8H2
Standard InChI Key: HWEFEZJVFIOBJA-UHFFFAOYSA-N
Associated Targets(non-human)
ethR HTH-type transcriptional regulator EthR (94 Activities)
RAW264.7 (28094 Activities)
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Liver (8163 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 359.37 | Molecular Weight (Monoisotopic): 359.0915 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.90 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -2.40 |
References
| 1. Flipo M, Desroses M, Lecat-Guillet N, Dirié B, Carette X, Leroux F, Piveteau C, Demirkaya F, Lens Z, Rucktooa P, Villeret V, Christophe T, Jeon HK, Locht C, Brodin P, Déprez B, Baulard AR, Willand N.. (2011) Ethionamide boosters: synthesis, biological activity, and structure-activity relationships of a series of 1,2,4-oxadiazole EthR inhibitors., 54 (8): [PMID:21417236] [10.1021/jm200076a] |
| 2. Flipo M, Desroses M, Lecat-Guillet N, Villemagne B, Blondiaux N, Leroux F, Piveteau C, Mathys V, Flament MP, Siepmann J, Villeret V, Wohlkönig A, Wintjens R, Soror SH, Christophe T, Jeon HK, Locht C, Brodin P, Déprez B, Baulard AR, Willand N.. (2012) Ethionamide boosters. 2. Combining bioisosteric replacement and structure-based drug design to solve pharmacokinetic issues in a series of potent 1,2,4-oxadiazole EthR inhibitors., 55 (1): [PMID:22098589] [10.1021/jm200825u] |
Source
Source(1):